ethyl 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 755812
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(C(=O)OCC)(CCC2)CCOC)ccc1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C)C(=O)OCC
• InChI: InChI=1S/C23H33N3O3/c1-5-29-22(27)23(11-13-28-4)10-7-12-25(17-23)16-20-8-6-9-21(15-20)26-19(3)14-18(2)24-26/h6,8-9,14-15H,5,7,10-13,16-17H2,1-4H3
• InChIKey: YNMMSJWPNMSUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07338514
• LogD (pH = 7.4): 1.6725101
• Log P: 3.2701435
• 摩尔折射率: 116.2311 cm^3
• 极化性: 45.28035 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.93
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6